Search NASA⌕ Search

SEARCH · Search NASA

Results for “Stopping Power”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quantum computation of stopping power for inertial fusion target design

Stopping power is the rate at which a material absorbs the kinetic energy of a charged particle passing through it—one of many properties needed over a wide range of thermodynamic conditions in modeling inertial fusion implosions. First-principles stopping calculations are classically challenging because they involve the dynamics of large electronic systems far from equilibrium, with accuracies that are particularly difficult to constrain and assess in the warm-dense conditions preceding ignition. Here, we describe a protocol for using a fault-tolerant quantum computer to calculate stopping power from a first-quantized representation of the electrons and projectile. Our approach builds upon the electronic structure block encodings of Su et al. [ PRX Quant. 2 , 040332 (2021)], adapting and optimizing those algorithms to estimate observables of interest from the non-Born–Oppenheimer dynamics of multiple particle species at finite temperature. We also work out the constant factors associated with an implementation of a high-order Trotter approach to simulating a grid representation of these systems. Ultimately, we report logical qubit requirements and leading-order Toffoli costs for computing the stopping power of various projectile/target combinations relevant to interpreting and designing inertial fusion experiments. We estimate that scientifically interesting and classically intractable stopping power calculations can be quantum simulated with roughly the same number of logical qubits and about one hundred times more Toffoli gates than is required for state-of-the-art quantum simulations of industrially relevant molecules such as FeMoco or P450.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Machine learning and TDDFT software for stopping power computation

(SF-24-012) Stopping power describes the rate that a material slows radiation particles passing through it and is useful in designing many technologies. Few organizations can perform new measurements, which require significant resources and rare equipment, and all others rely on coarse approximations rendered from pre-existing data. Methods for computing stopping power in new materials, such as time-dependent density functional theory (TD-DFT), have only recently (circa-2015) become available but are too computationally costly to use frequently enough to have a pronounced impact. We have created a method that opens a pathway to computing stopping power without any need for experimental data by combining electronic structure computations and machine learning.

Ward, Logan↗
DOE OSTI2018

Electronic stopping power of protons and alpha particles in nickel

The electronic stopping power of nickel for protons and alpha particles at velocities below and around the Fermi velocity has been obtained to high accuracy using time-dependent density functional theory. For the wide range of projectile velocities considered, we observed di erent regimes of electronic stopping due to the alternative participation of s- and d-band electrons. Despite the sharp discontinuity in the electronic density of states near the Fermi energy characteristic of the nickel band structure, we do not nd an anomalous non-linear electronic stopping power limit as a function of velocity. However, we nd a crossover region above v = 0:15 a:u: both for protons and alpha particles, related to the increase in participating host electrons and, in the case of alpha particles, to an increase of the charge state. We compare our calculated results with widely available experimental data and analyze the low velocity limits in the context of Lindhard's linear response theory and previous non-linear density functional calculations. The comparison shows good accord with the lowest velocity experiments available. This may indicate that the adiabatic local density approximation is already a good theory to calculate electronic stopping power in materials at low velocity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Sensitivity of an (α,n) neutron source to (α,n) cross sections and stopping powers

The first-order sensitivities of the (α,n) neutron source rate density in a homogeneous material to isotopic (α,n) cross sections, elemental electronic stopping power data, and general coefficients for the nuclear stopping power are derived for the total neutron source and the energy-dependent neutron source. The physics bases for some of the equations in the SOURCES4C calculation of the stopping power are briefly discussed. The derivatives have been implemented in SOURCES4C. In simple PuO 2 and PuB 2 test problems, the computed derivatives compare extremely well with central differences. As a result, the first-order sensitivities are applied to show that improving the value of one of SOURCES4C’s stopping-power coefficients changes the (α,n) neutron source rate by 1.738 × 10 –6 % in the PuO 2 problem.

(α,n) neutron source↗
NASA NTRS1984

A theoretical model for calculation of molecular stopping power

A modified local plasma model is established. The Gordon-Kim's molecular charged density model is employed to obtain a formula to evaluate the stopping power of many useful molecular systems. The stopping power of H2 and He gas was calculated for incident proton energy ranging from 100 keV to 2.5 MeV. The stopping power of O2, N2, and water vapor was also calculated for incident proton energy ranging from 40 keV. to 2.5 MeV. Good agreement with experimental data was obtained. A discussion of molecular effects leading to department from Bragg's rule is presented. The equipartition rule and the effect of nuclear momentum recoiling in stopping power are also discussed.

Xu, Y. J.↗
DOE OSTI2023

Validation of the single-event method for low-energy electron transport via stopping power calculations with $\mathrm{MCNP}$

Monte Carlo simulations of low-energy ( <50 keV) electron transport in matter are essential for a broad range of application fields. Several Monte Carlo codes have developed specialized treatments for this case, but a comprehensive validation of low-energy electron transport for general-purpose simulations remains lacking in the literature. One approach to accomplish this validation is calculation of stopping power using low-energy electron transport physics, as stopping power is a fundamental radiation transport quantity which must be simulated accurately for nearly any application. Here in this work, we use the Monte Carlo N-Particle (MCNP) radiation transport code with the single-event method for electron transport to calculate stopping powers of low-energy electrons (50 eV to 30 keV) in 41 elemental solids, 14 compound solids, and five rare gas solids, comparing simulation results to published semi-empirical stopping power calculations from optical measurements. In general, the simulations give good agreement (typically within ±10%) with semi-empirical stopping power values at higher energies: 300 eV and above for most elemental solids, 1 keV and above for compound solids, and 400 eV and above for rare gas solids. Agreement between MCNP and semi-empirical values is worse below these energies. The most significant source of error is the EPRDATA14 cross section data, which does not account for changes in electronic structure due to solid-state bonding, particularly in compound materials. The simplistic model of atomic excitation used to generate the EPRDATA14 cross sections is another key source of error. Additionally, the breakdown of the continuous slowing-down approximation introduces significant uncertainty at low energies, although this is a limitation of the calculation method and not of the simulation procedure. Accounting for these and other uncertainty sources, the single event method in MCNP is robust and able to give good accuracy for a variety of low-energy electron transport problems through diverse kinds of materials.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS1984

Intermediate energy proton stopping power for hydrogen molecules and monoatomic helium gas

Stopping power in the intermediate energy region (100 keV to 1 MeV) was investigated, based on the work of Lindhard and Winther, and on the local plasma model. The theory is applied to calculate stopping power of hydrogen molecules and helium gas for protons of energy ranging from 100 keV to 2.5 MeV. Agreement with the experimental data is found to be within 10 percent.

Xu, Y. J.↗
NASA NTRS1984

Intermediate energy proton stopping power for hydrogen molecules and monoatomic helium gas

Stopping power in the intermediate energy region (100 keV to 1 MeV) was investigated, based on the work of Lindhard and Winther, and on the local plasma model. The theory is applied to calculate stopping power of hydrogen molecules and helium gas for protons of energy ranging from 100 keV to 2.5 MeV. Agreement with the experimental data is found to be within 10 percent. Previously announced in STAR as N84-16955

Xu, Y. J.↗
DOE OSTI2024

Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter

Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the consistency of its predictions across different implementations. This problem is particularly acute in the warm dense regime, where computational costs are high and experimental validation is rare and resource intensive. We report a comprehensive cross-verification of stopping power calculations in conditions relevant to inertial confinement fusion conducted using four different TDDFT implementations. We find excellent agreement among both the post-processed stopping powers and relevant time-resolved quantities for alpha particles in warm dense hydrogen. We also analyze sensitivities to a wide range of methodological details, including the exchange-correlation model, pseudopotentials, initial conditions, observable from which the stopping power is extracted, averaging procedures, projectile trajectory, and finite-size effects. We show that among these details, pseudopotentials, trajectory-dependence, and finite-size effects have the strongest influence, and we discuss different strategies for controlling the latter two considerations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Effects of Coulomb coupling on stopping power and a link to macroscopic transport

Molecular dynamics simulations are used to assess the influence of Coulomb coupling on the energy evolution of charged projectiles in the classical one-component plasma. The average projectile kinetic energy is found to decrease linearly with time when ν α /ω p ≲ 10 –2 , where να is the Coulomb collision frequency between the projectile and the medium, and ω p is the plasma frequency. Stopping power is obtained from the slope of this curve. In comparison to the weakly coupled limit, strong Coulomb coupling causes the magnitude of the dimensionless stopping power, ( a/k B T ) dE / dx , to increase, the Bragg peak to shift to several times the plasma thermal speed, and for the stopping power curve to broaden substantially. The rate of change of the total projectile kinetic energy averaged over many independent simulations is shown to consist of two measurable components: a component associated with a one-dimensional friction force and a thermal energy exchange rate. In the limit of a slow and massive projectile, these can be related to the macroscopic transport rates of self-diffusion and temperature relaxation in the plasma. Simulation results are compared with available theoretical models for stopping power, self-diffusion, and temperature relaxation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Measuring stopping power in warm dense matter plasmas at OMEGA

A platform has been developed for accurately measuring the stopping power of high energy protons through warm dense matter (WDM) plasmas characterized by x-ray Thomson scattering. Here, in this work, stopping power measurements were successfully made through both WDM Beryllium and Boron plasmas. In the Boron experiments, an increase in stopping was observed over their cold target counter-parts. This increase in stopping was shown to agree well with models that account for the partial ionization of the plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Trajectory sampling and finite-size effects in first-principles stopping power calculations

Abstract Real-time time-dependent density functional theory (TDDFT) is presently the most accurate available method for computing electronic stopping powers from first principles. However, obtaining application-relevant results often involves either costly averages over multiple calculations or ad hoc selection of a representative ion trajectory. We consider a broadly applicable, quantitative metric for evaluating and optimizing trajectories in this context. This methodology enables rigorous analysis of the failure modes of various common trajectory choices in crystalline materials. Although randomly selecting trajectories is common practice in stopping power calculations in solids, we show that nearly 30% of random trajectories in an FCC aluminum crystal will not representatively sample the material over the time and length scales feasibly simulated with TDDFT, and unrepresentative choices incur errors of up to 60%. We also show that finite-size effects depend on ion trajectory via “ouroboros” effects beyond the prevailing plasmon-based interpretation, and we propose a cost-reducing scheme to obtain converged results even when expensive core-electron contributions preclude large supercells. This work helps to mitigate poorly controlled approximations in first-principles stopping power calculations, allowing 1–2 order of magnitude cost reductions for obtaining representatively averaged and converged results.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Calculation of the relativistic Bloch correction to stopping power

Bloch's technique of joining the nonrelativistic Bethe and Bohr stopping-power expressions by taking into account wave-packet effects for close collisions is extended to the relativistic case. It is found that Bloch's nonrelativistic correction term must be modified and that charge asymmetric terms appear. Excellent agreement is observed by comparing the results of these calculations to recent data on the stopping power of relativistic heavy ions.

Ahlen, S. P.↗
DOE OSTI2021

Stopping-power enhancement from discrete particle-wake correlations in high-energy-density plasmas

Three-dimensional (3D) simulations of electron beams propagating in high-energy-density plasmas using the quasistatic Particle-in-Cell (PIC) code QuickPIC demonstrate a significant increase in stopping power when beam electrons mutually interact via their wakes. Each beam electron excites a plasma wave wake of wavelength ~ 2 π c / ω p e , where c is the speed of light and ω p e is the background plasma frequency. Here we show that a discrete collection of electrons undergoes a beam-plasma-like instability caused by mutual particle-wake interactions that causes electrons to bunch in the beam, even for beam densities n b for which fluid theory breaks down. This bunching enhances the beam's stopping power, which we call “correlated stopping,” and the effect increases with the “correlation number” N b ≡ n b ( c / ω p e ) 3 . For example, a beam of monoenergetic 9.7 MeV electrons with N b = 1 / 8 , in a cold background plasma with n e = 10 26 cm – 3 (450 g cm – 3 DT), has a stopping power of 2.28 ± 0.04 times the single-electron value, which increases to 1220 ± 5 for N b = 64 . The beam also experiences transverse filamentation, which eventually limits the stopping enhancement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1997

Comparison of Stopping Power and Range Databases for Radiation Transport Study

The codes used to calculate stopping power and range for the space radiation shielding program at the Langley Research Center are based on the work of Ziegler but with modifications. As more experience is gained from experiments at heavy ion accelerators, prudence dictates a reevaluation of the current databases. Numerical values of stopping power and range calculated from four different codes currently in use are presented for selected ions and materials in the energy domain suitable for space radiation transport. This study of radiation transport has found that for most collision systems and for intermediate particle energies, agreement is less than 1 percent, in general, among all the codes. However, greater discrepancies are seen for heavy systems, especially at low particle energies.

Tai, H.↗
DOE OSTI2019

Positron-impact electronic excitations and mass stopping power of H 2

Positron-impact electronic excitation cross sections, mean excitation energies, and mass stopping power of the H 2 molecule have been calculated for energies from 10 eV up to 2 keV using the convergent close-coupling method that utilizes single- and two-center expansions. Overall, results are compared to previous studies. Application of Bragg's rule of stopping power additivity is discussed by comparing results obtained for atomic (H) and molecular (H 2 ) targets for positron impact.

74 ATOMIC AND MOLECULAR PHYSICS↗